1-[2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one

C23H25FN6O3 — CID 118236554

IUPAC1-[2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
SMILESCCOc1c(C)c(-c2ccc(OCc3c(F)cccc3-n3nnn(C)c3=O)c(C)c2)nn1C
InChIInChI=1S/C23H25FN6O3/c1-6-32-22-15(3)21(25-28(22)4)16-10-11-20(14(2)12-16)33-13-17-18(24)8-7-9-19(17)30-23(31)29(5)26-27-30/h7-12H,6,13H2,1-5H3
InChIKeyDCEUQSSUIVZERS-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.10
Rot. Bonds7

About 1-[2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one

1-[2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one (PubChem CID 118236554) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 1-[2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
PubChem CID118236554
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name1-[2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
SMILESCCOc1c(C)c(-c2ccc(OCc3c(F)cccc3-n3nnn(C)c3=O)c(C)c2)nn1C
InChIInChI=1S/C23H25FN6O3/c1-6-32-22-15(3)21(25-28(22)4)16-10-11-20(14(2)12-16)33-13-17-18(24)8-7-9-19(17)30-23(31)29(5)26-27-30/h7-12H,6,13H2,1-5H3
InChIKeyDCEUQSSUIVZERS-UHFFFAOYSA-N
XLogP3.10
TPSA88.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one (CID 118236554) is 1-[2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one is CCOc1c(C)c(-c2ccc(OCc3c(F)cccc3-n3nnn(C)c3=O)c(C)c2)nn1C.
What is the InChIKey of 1-[2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
The InChIKey is DCEUQSSUIVZERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-6-32-22-15(3)21(25-28(22)4)16-10-11-20(14(2)12-16)33-13-17-18(24)8-7-9-19(17)30-23(31)29(5)26-27-30/h7-12H,6,13H2,1-5H3.
What are the key properties of 1-[2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one?
1-[2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one has a molecular weight of 452.49 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-fluorophenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118236554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).